6-{3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazol-5-yl}quinoxaline

• ChemBase编号: 428643
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(nc(nn1CCC)CCSC)c1cc2nccnc2cc1
• Canonical SMILES: CCCn1nc(nc1c1ccc2c(c1)nccn2)CCSC
• InChI: InChI=1S/C16H19N5S/c1-3-9-21-16(19-15(20-21)6-10-22-2)12-4-5-13-14(11-12)18-8-7-17-13/h4-5,7-8,11H,3,6,9-10H2,1-2H3
• InChIKey: WILJTNYNDHSIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazol-5-yl}quinoxaline
• IUPAC传统名: 6-{5-[2-(methylsulfanyl)ethyl]-2-propyl-1,2,4-triazol-3-yl}quinoxaline
• 别名: 6-{3-[2-(methylthio)ethyl]-1-propyl-1H-1,2,4-triazol-5-yl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3589149
• LogD (pH = 7.4): 3.3590167
• Log P: 3.359018
• 摩尔折射率: 111.6077 cm^3
• 极化性: 36.2224 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.95
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6